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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SnCI3N by Materials Project

CNSnI3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional and consists of one hydrogen cyanide molecule and one SnI3 framework. In the SnI3 framework, Sn2+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 2.89–3.03 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Sn2+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnC3(I4N3)2 by Materials Project

SnC3(N3I4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn4+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Sn–I bond distances ranging from 2.79–3.58 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.33- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.33- atoms. Both C–N bond lengths are 1.24 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two N+1.33- atoms. Both C–N bond lengths are 1.24 Å. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and five I1- atoms. There are a spread of N–I bond distances ranging from 3.22–3.92 Å. In the second N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and one I1- atom. The N–I bond length is 3.50 Å. In the third N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are a spread of N–I bond distances ranging from 3.46–3.87 Å. In the fourth N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are a spread of N–I bond distances ranging from 3.65–3.80 Å. In the fifth N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and five I1- atoms. There are a spread of N–I bond distances ranging from 3.17–3.97 Å. In the sixth N+1.33- site, N+1.33- is bonded in a single-bond geometry to one C4+ and four I1- atoms. There are a spread of N–I bond distances ranging from 3.36–3.88 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four N+1.33- and one I1- atom. The I–I bond length is 2.69 Å. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two N+1.33- and one I1- atom. The I–I bond length is 2.68 Å. In the third I1- site, I1- is bonded in a 5-coordinate geometry to four N+1.33- and one I1- atom. The I–I bond length is 2.71 Å. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to four N+1.33- and one I1- atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Sn4+ and one N+1.33- atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Sn4+, three N+1.33-, and one I1- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Sn4+ atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to one Sn4+, three N+1.33-, and one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnCI3N2 by Materials Project

SnCN2I3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Sn–I bond distances ranging from 2.95–3.04 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.23 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.24 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.24 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.24 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are one shorter (3.34 Å) and two longer (3.48 Å) N–I bond lengths. In the second N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and four I1- atoms. There are a spread of N–I bond distances ranging from 3.56–3.62 Å. In the third N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and four I1- atoms. There are three shorter (3.53 Å) and one longer (3.81 Å) N–I bond lengths. In the fourth N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and four I1- atoms. There are a spread of N–I bond distances ranging from 3.48–3.81 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Sn4+ and four N+2.50- atoms to form distorted corner-sharing ISn2N4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two N+2.50- atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Sn4+ and one N+2.50- atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two N+2.50- atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two N+2.50- atoms.

36 MATERIALS SCIENCE↗